Benzo[g,h,i]perylene (C22H12)

General Molecule Info

Charge: 0

Inchi:1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H

Electronic States

Energy
(eV)

-844.31798

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - NONE

Element
and
Basis Sets

4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)

500.93000

IR Intesity
(km/mol)

1.11500

Eigenvectors

Diff mu X
(Debye)

0.00000

Diff mu Y
(Debye)

0.00000

Diff mu Z
(Debye)

-0.16200

Eigenvectors

#

X

Y

Z

1

0.05441

0.00000

0.00981

2

-0.05441

0.00000

0.00981

3

-0.00069

0.00000

0.02603

4

-0.01115

0.00000

-0.01470

5

0.00069

0.00000

0.02603

6

0.01115

0.00000

-0.01470

7

-0.06804

0.00000

-0.01362

8

0.01178

0.00000

-0.00214

9

0.06804

0.00000

-0.01362

10

-0.01178

0.00000

-0.00214

11

-0.08639

0.00000

-0.01811

12

0.00556

0.00000

0.03942

13

0.08639

0.00000

-0.01811

14

-0.00556

0.00000

0.03942

15

-0.01869

0.00000

-0.04471

16

-0.05263

0.00000

0.06098

17

0.01869

0.00000

-0.04471

18

0.05263

0.00000

0.06098

19

-0.00688

0.00000

-0.05947

20

0.00688

0.00000

-0.05947

21

0.07307

0.00000

0.02041

22

-0.07307

0.00000

0.02041

23

-0.01849

0.00000

-0.14573

24

-0.05417

0.00000

0.11365

25

0.01849

0.00000

-0.14573

26

0.05417

0.00000

0.11365

27

-0.11002

0.00000

-0.03233

28

0.04775

0.00000

0.06560

29

0.11002

0.00000

-0.03233

30

-0.04775

0.00000

0.06560

31

0.02954

0.00000

-0.01155

32

-0.02954

0.00000

-0.01155

33

0.03207

0.00000

-0.03606

34

-0.03207

0.00000

-0.03606

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Theoretical spectral database of polycyclic aromatic hydrocarbons